methyl 3-(4-methoxybenzamido)-1-methyl-5-[(propan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 317938
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(C)C)NC(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)c2ccc(cc2)OC)c2c(n1C)ncc(c2)NC(C)C
• InChI: InChI=1S/C21H24N4O4/c1-12(2)23-14-10-16-17(18(21(27)29-5)25(3)19(16)22-11-14)24-20(26)13-6-8-15(28-4)9-7-13/h6-12,23H,1-5H3,(H,24,26)
• InChIKey: CXBKPKSAMSRYOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-methoxybenzamido)-1-methyl-5-[(propan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-(isopropylamino)-3-(4-methoxybenzamido)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(isopropylamino)-3-[(4-methoxybenzoyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.780923
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1873846
• LogD (pH = 7.4): 3.1991732
• Log P: 3.1993263
• 摩尔折射率: 113.0976 cm^3
• 极化性: 41.96484 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.99
• LOG S: -5.78
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 4